Structure of PDB 6wge Chain B Binding Site BS01

Receptor Information
>6wge Chain B (length=490) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYIKQVIIQGFRSYRDQTIVDPFSSKHNVIVGRNGSGKSNFFYAIQFVLS
DEFSHLRPEQRLALLHEGTGPRVISAFVEIIFDNSDNRLPIDKEEVSLRR
VIGAKKDQYFLDKKMVTKNDVMNLLESAGFSRSNPYYIVKQGKINQMATA
PDSQRLKLLREVAGTRVYDERKEESISLMKETEGKREKINELLKYIEERL
HTLEEEKEELAQYQKWDKMRRALEYTIYNQELNETRAKKKEECMKKIREL
GSLPQEAFEKYQTLSLKQLFRKLEQCNTELKKYSHVNKKALDQFVNFSEQ
KEKLIKRQEELDRGYKSIMELMNVLELRKYEAIQLTFKQVSKNFSEVFQK
LVPGGKATLVMKKGQFTGVGIRVSFTGKQGEMREMQQLSGGQKSLVALAL
IFAIQKCDPAPFYLFDQIDQALDAQHRKAVSDMIMELAVHAQFITTTFRP
ELLESADKFYGVKFRNKVSHIDVITAEMAKDFVEDDTTHG
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6wge Chain A Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6wge Cryo-EM structure of the human cohesin-NIPBL-DNA complex.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		Q1114 L1115 S1116
Binding residue
(residue number reindexed from 1)		Q387 L388 S389
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0003690 double-stranded DNA binding
GO:0003777 microtubule motor activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0036033 mediator complex binding
GO:0046982 protein heterodimerization activity
GO:0048487 beta-tubulin binding
GO:0070840 dynein complex binding
Biological Process
GO:0000278 mitotic cell cycle
GO:0006275 regulation of DNA replication
GO:0006281 DNA repair
GO:0007062 sister chromatid cohesion
GO:0007064 mitotic sister chromatid cohesion
GO:0019827 stem cell population maintenance
GO:0034087 establishment of mitotic sister chromatid cohesion
GO:0034089 establishment of meiotic sister chromatid cohesion
GO:0051276 chromosome organization
GO:0051301 cell division
GO:0051321 meiotic cell cycle
GO:0090307 mitotic spindle assembly
Cellular Component
GO:0000775 chromosome, centromeric region
GO:0000785 chromatin
GO:0000800 lateral element
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005829 cytosol
GO:0008278 cohesin complex
GO:0016363 nuclear matrix
GO:0030892 mitotic cohesin complex
GO:0030893 meiotic cohesin complex
GO:0097431 mitotic spindle pole

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wge, PDBe:6wge, PDBj:6wge
PDBsum6wge
PubMed32409525
UniProtQ9UQE7|SMC3_HUMAN Structural maintenance of chromosomes protein 3 (Gene Name=SMC3)

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